Structure and Mechanical Behavior of Cellulose Nanofiber and Micro-Fibrils by Molecular Dynamics Simulation

Ken-ichi Saitoh, Haruhiko Ohno, Syunichiro Matsuo

Department of Mechanical Engineering, Faculty of Engineering Science, Kansai University, Suita, Japan.
KYOCERA Corporation, Kyoto, Japan..

DOI: 10.4236/snl.2013.33011                

Abstract

Cellulose nanofiber (CNF) and CNF micro-fibrils (CNF-MFs) are computationally modeled by molecular dynamics with united atom (UA) methodology of polymers. Structural stability and mechanical properties of these materials are focused on. Diffusion coefficient decreases with increase of the number of shells in CNF-MF. The structure of CNF-MFs with crystalline alignment is totally stabilized with twist which is an accumulation of torsion angles at Glycosidic bonds between monomers inside CNFs. Unique fiber drawing simulation, where a single CNF fiber is taken out of CNF-MF structure, is first conducted. The CNF fiber which is drawn out stretches up to relatively large strain, with linear increase of tensile stress. The computation results show that, the larger the number of shell structure of CNF-MF is, the larger the stretch and the stress of drawn fibers are.

Keywords

Cellulose; Nanofiber; Molecular Dynamics; Wiredrawing; Mechanical Properties; Biomaterial; Twist Angle

Conflicts of Interest

The authors declare no conflicts of interest.

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